carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate

C20H36DbN2O14-2 — CID 59040680

IUPACcarbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate
SMILES[CH2-]OC(=O)CCC(=O)NCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.[CH3-].[Db]
InChIInChI=1S/C19H33N2O14.CH3.Db/c1-33-11(26)3-2-10(25)20-4-5-21-18(32)15(30)14(29)17(8(24)6-22)35-19-16(31)13(28)12(27)9(7-23)34-19;;/h8-9,12-17,19,22-24,27-31H,1-7H2,(H,20,25)(H,21,32);1H3;/q2*-1;
InChIKeyNCBIJRBLGMJWFL-UHFFFAOYSA-N
MW796.51 g/mol
LogP-5.96
Rot. Bonds14

About carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate

carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate (PubChem CID 59040680) has the molecular formula C20H36DbN2O14-2 and a molecular weight of 796.51 g/mol. Its IUPAC name is carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate.

Molecular Properties

Compound Namecarbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate
PubChem CID59040680
Molecular FormulaC20H36DbN2O14-2
Molecular Weight796.51 g/mol
Exact Mass796.34
IUPAC Namecarbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate
SMILES[CH2-]OC(=O)CCC(=O)NCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.[CH3-].[Db]
InChIInChI=1S/C19H33N2O14.CH3.Db/c1-33-11(26)3-2-10(25)20-4-5-21-18(32)15(30)14(29)17(8(24)6-22)35-19-16(31)13(28)12(27)9(7-23)34-19;;/h8-9,12-17,19,22-24,27-31H,1-7H2,(H,20,25)(H,21,32);1H3;/q2*-1;
InChIKeyNCBIJRBLGMJWFL-UHFFFAOYSA-N
XLogP-5.96
TPSA264.80 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.51
LogP ≤ 5-5.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate?
The IUPAC name of carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate (CID 59040680) is carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate.
What is the SMILES notation for carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate?
The canonical SMILES for carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate is [CH2-]OC(=O)CCC(=O)NCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.[CH3-].[Db].
What is the InChIKey of carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate?
The InChIKey is NCBIJRBLGMJWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2O14.CH3.Db/c1-33-11(26)3-2-10(25)20-4-5-21-18(32)15(30)14(29)17(8(24)6-22)35-19-16(31)13(28)12(27)9(7-23)34-19;;/h8-9,12-17,19,22-24,27-31H,1-7H2,(H,20,25)(H,21,32);1H3;/q2*-1;.
What are the key properties of carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate?
carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate has a molecular weight of 796.51 g/mol, XLogP of -5.96, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dubnium;methanidyl 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoate is sourced from PubChem (CID 59040680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).